Mercurial > repos > bgruening > ctb_im_o3dalign

comparison test-data/hits-17.sdf @ 0:b760f006cb6b draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
author bgruening
date Tue, 21 Jul 2020 05:24:46 -0400
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-1:000000000000 0:b760f006cb6b
1 Mpro-x0072_0
2 RDKit 3D
3
4 13 13 0 0 0 0 0 0 0 0999 V2000
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16 12.2420 0.7320 23.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
17 11.0390 0.0410 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
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31 M END
32 $$$$
33 Mpro-x0104_0
34 RDKit 3D
35
36 16 17 0 0 0 0 0 0 0 0999 V2000
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39 10.4660 6.3160 24.8740 O 0 0 0 0 0 0 0 0 0 0 0 0
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52 13.7690 -1.8980 21.4040 F 0 0 0 0 0 0 0 0 0 0 0 0
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68 13 14 2 0
69 13 16 1 0
70 M END
71 $$$$
72 Mpro-x0107_0
73 RDKit 3D
74
75 11 11 0 0 0 0 0 0 0 0999 V2000
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83 5.6370 0.8610 18.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
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97 8 9 1 0
98 M END
99 $$$$
100 Mpro-x0161_0
101 RDKit 3D
102
103 14 14 0 0 0 0 0 0 0 0999 V2000
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112 12.5120 3.2070 23.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
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129 11 12 2 0
130 11 13 2 0
131 11 14 1 6
132 M END
133 $$$$
134 Mpro-x0195_0
135 RDKit 3D
136
137 15 16 0 0 0 0 0 0 0 0999 V2000
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148 11.6830 0.7970 23.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
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153 1 2 1 0
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156 3 4 1 0
157 11 6 2 0
158 11 10 1 0
159 4 5 1 0
160 5 6 1 0
161 6 7 1 0
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165 9 12 1 0
166 12 13 2 0
167 12 14 2 0
168 12 15 1 1
169 M END
170 $$$$
171 Mpro-x0305_0
172 RDKit 3D
173
174 11 11 0 0 0 0 0 0 0 0999 V2000
175 8.9400 -0.0330 27.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
176 9.0630 -0.5050 26.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
177 10.1320 0.2510 25.7380 N 0 0 0 0 0 0 0 0 0 0 0 0
178 10.9300 -0.2520 24.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
179 10.5710 -1.3900 23.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
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181 12.5050 -1.0870 22.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
182 13.4250 -1.5160 21.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
183 14.1170 -1.8210 20.5770 N 0 0 0 0 0 0 0 0 0 0 0 0
184 12.7970 0.0400 23.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
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187 2 3 1 0
188 3 4 1 0
189 4 5 2 0
190 4 11 1 0
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192 11 10 2 0
193 6 7 2 0
194 7 8 1 0
195 7 10 1 0
196 8 9 3 0
197 M END
198 $$$$
199 Mpro-x0354_0
200 RDKit 3D
201
202 18 19 0 0 0 0 0 0 0 0999 V2000
203 5.8590 3.5410 30.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
204 6.0820 2.6750 29.8140 N 0 0 0 0 0 0 0 0 0 0 0 0
205 7.2750 -1.8280 28.1560 O 0 0 0 0 0 0 0 0 0 0 0 0
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209 5.6200 0.5000 28.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
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212 7.5110 -0.6910 27.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
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223 2 9 1 0
224 4 7 1 0
225 9 8 1 0
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232 6 12 1 0
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234 12 18 1 0
235 13 14 1 0
236 18 17 2 0
237 14 15 2 0
238 15 16 1 0
239 15 17 1 0
240 M END
241 $$$$
242 Mpro-x0387_0
243 RDKit 3D
244
245 13 14 0 0 0 0 0 0 0 0999 V2000
246 9.0650 -4.7370 27.6980 O 0 0 0 0 0 0 0 0 0 0 0 0
247 9.2630 -5.0400 26.3380 C 0 0 2 0 0 0 0 0 0 0 0 0
248 10.5520 -4.5380 25.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
249 10.4810 -3.0380 25.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
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251 9.6860 -1.6170 24.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
252 11.0770 -1.2320 23.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
253 11.9690 -0.1320 24.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
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257 8.5600 -3.6210 24.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
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260 2 3 1 0
261 2 13 1 0
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264 4 5 1 0
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266 5 12 1 0
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270 8 9 2 0
271 11 10 1 0
272 9 10 1 0
273 M END
274 $$$$
275 Mpro-x0434_0
276 RDKit 3D
277
278 16 17 0 0 0 0 0 0 0 0999 V2000
279 9.3500 0.5820 20.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
280 8.8190 -0.3940 21.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
281 9.4750 -1.1740 22.3370 N 0 0 0 0 0 0 0 0 0 0 0 0
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284 13.1270 -0.5950 22.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
285 13.1750 0.2530 23.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
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296 2 3 1 0
297 2 10 1 0
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299 10 11 1 0
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301 4 9 1 0
302 5 6 1 0
303 9 8 2 0
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305 7 8 1 0
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307 11 16 1 0
308 12 13 1 0
309 16 15 2 0
310 13 14 2 0
311 14 15 1 0
312 M END
313 $$$$
314 Mpro-x0540_0
315 RDKit 3D
316
317 18 19 0 0 0 0 0 0 0 0999 V2000
318 3.0170 1.3310 24.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
319 3.0520 2.1780 23.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
320 4.1930 2.3160 22.5030 N 0 0 0 0 0 0 0 0 0 0 0 0
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322 4.9940 0.1890 21.7350 C 0 0 0 0 0 0 0 0 0 0 0 0
323 5.4150 0.3110 20.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
324 6.4820 -0.4590 19.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
325 6.8600 -0.3400 18.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
326 6.2220 0.4740 17.6640 N 0 0 0 0 0 0 0 0 0 0 0 0
327 5.1900 1.2110 18.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
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329 1.9740 3.1250 23.1900 N 0 0 0 0 0 0 0 0 0 0 0 0
330 0.7790 3.1640 24.0060 C 0 0 1 0 0 0 0 0 0 0 0 0
331 0.6740 4.6020 24.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
332 -0.6450 4.8530 25.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
333 -1.8170 4.5440 24.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
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350 13 18 1 0
351 14 15 1 0
352 18 17 1 0
353 15 16 1 0
354 16 17 1 0
355 M END
356 $$$$
357 Mpro-x0678_0
358 RDKit 3D
359
360 16 17 0 0 0 0 0 0 0 0999 V2000
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390 12 13 1 0
391 16 15 2 0
392 13 14 2 0
393 14 15 1 0
394 M END
395 $$$$
396 Mpro-x0874_0
397 RDKit 3D
398
399 13 14 0 0 0 0 0 0 0 0999 V2000
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401 9.5290 1.7710 22.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
402 9.1930 1.2720 21.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
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418 5 6 1 0
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420 8 9 1 6
421 6 7 1 0
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426 11 12 1 0
427 M END
428 $$$$
429 Mpro-x0946_0
430 RDKit 3D
431
432 11 11 0 0 0 0 0 0 0 0999 V2000
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453 6 7 2 0
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455 M END
456 $$$$
457 Mpro-x0995_0
458 RDKit 3D
459
460 7 7 0 0 0 0 0 0 0 0999 V2000
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463 5.1930 0.1020 19.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
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475 M END
476 $$$$
477 Mpro-x1077_0
478 RDKit 3D
479
480 15 16 0 0 0 0 0 0 0 0999 V2000
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496 1 2 3 0
497 2 4 1 0
498 4 5 2 0
499 4 6 1 0
500 3 13 1 0
501 3 14 1 0
502 13 12 1 0
503 14 15 1 0
504 5 10 1 0
505 6 8 2 0
506 10 9 2 0
507 8 9 1 0
508 7 9 1 0
509 7 11 1 0
510 7 15 1 0
511 11 12 1 0
512 M END
513 $$$$
514 Mpro-x1093_0
515 RDKit 3D
516
517 19 21 0 0 0 0 0 0 0 0999 V2000
518 13.9130 -1.2590 23.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
519 12.5110 -0.9700 23.5310 N 0 0 0 0 0 0 0 0 0 0 0 0
520 9.1000 1.2550 21.1530 O 0 0 0 0 0 0 0 0 0 0 0 0
521 11.6150 -1.9330 22.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
522 9.9240 -0.2280 22.6330 N 0 0 0 0 0 0 0 0 0 0 0 0
523 10.1650 -1.5840 23.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
524 6.7830 0.2880 17.8390 N 0 0 0 0 0 0 0 0 0 0 0 0
525 10.7420 0.7360 23.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
526 4.7860 1.4690 18.5050 N 0 0 0 0 0 0 0 0 0 0 0 0
527 12.1970 0.4050 23.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
528 9.1590 0.1020 21.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
529 8.3780 -1.0090 20.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
530 7.5260 -0.4030 19.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
531 7.7680 -0.4040 18.4910 C 0 0 0 0 0 0 0 0 0 0 0 0
532 5.8860 0.7470 18.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
533 4.0720 1.8050 19.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
534 4.4050 1.4630 20.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
535 5.5480 0.7300 21.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
536 6.3230 0.3480 20.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
537 1 2 1 0
538 2 4 1 0
539 2 10 1 0
540 4 6 1 0
541 10 8 1 0
542 3 11 2 0
543 11 5 1 0
544 11 12 1 0
545 6 5 1 0
546 5 8 1 0
547 7 14 1 0
548 7 15 1 0
549 14 13 2 0
550 15 9 2 0
551 15 19 1 0
552 9 16 1 0
553 16 17 2 0
554 12 13 1 0
555 13 19 1 0
556 19 18 2 0
557 17 18 1 0
558 M END
559 $$$$
560 Mpro-x1249_0
561 RDKit 3D
562
563 18 19 0 0 0 0 0 0 0 0999 V2000
564 8.5420 0.5850 24.9250 N 0 0 0 0 0 0 0 0 0 0 0 0
565 7.7940 1.3450 24.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
566 8.2640 2.3450 23.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
567 9.9260 0.9180 25.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
568 14.0600 -1.8530 20.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
569 3.5640 0.9570 23.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
570 10.8450 0.2990 24.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
571 6.4250 0.8450 23.8150 N 0 0 0 0 0 0 0 0 0 0 0 0
572 12.0070 0.9620 23.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
573 12.8550 0.3860 22.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
574 12.5210 -0.8490 22.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
575 13.3580 -1.4190 21.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
576 11.3630 -1.5210 22.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
577 10.5270 -0.9460 23.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
578 5.5720 0.7280 25.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
579 4.1400 0.2280 24.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
580 4.3070 0.9270 22.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
581 5.7020 1.5370 22.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
582 1 2 1 0
583 1 4 1 0
584 2 3 2 0
585 2 8 1 0
586 4 7 1 0
587 8 15 1 0
588 8 18 1 0
589 7 9 2 0
590 7 14 1 0
591 5 12 3 0
592 12 11 1 0
593 6 16 1 0
594 6 17 1 0
595 16 15 1 0
596 17 18 1 0
597 9 10 1 0
598 14 13 2 0
599 10 11 2 0
600 11 13 1 0
601 M END
602 $$$$